Benjamin Morgan

Inconsistent nomenclature in collective transport coefficients

1

https://github.com/bjmorgan/lattice_mc/blob/7fa7be85f2f23a2d8dfd0830ecdb89d0dbf2bfd5/lattice_mc/simulation.py#L274 Some confusion here about the definition of the collective diffusion coefficient, jump diffusion coefficient, reduced ionic conductivity, etc.

The format for defining sites and their connectivity within a data file is not clearly defined, is non-standard, and is fragile to implement. Moving to a standard serialised syntax, e.g....

The `potcar_spec()` function in `summary.py` currently returns a dictionary of {name, md5_hash}. This does not work as expected when the same species appears more than once in the `POTCAR` file....

The DOSCAR class currently raises an error for DOSCAR files that do not include pDOS data. e.g. https://github.com/bjmorgan/vasppy/issues/13 It would be helpful if the parser checks whether there is pDOS...